REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2kby_1_D DATA FIRST_RESID 1 DATA SEQUENCE DEDTYYLQVR GRENFEILMK LKESLELMEL VPQPLVDSYR QQQQLLQR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 4.614 4.640 -0.043 0.000 0.175 1 D C 0.000 176.370 176.300 0.116 0.000 2.045 1 D CA 0.000 54.018 54.000 0.029 0.000 0.868 1 D CB 0.000 40.842 40.800 0.070 0.000 0.688 2 E N -0.789 119.432 120.200 0.035 0.000 2.513 2 E HA 0.010 4.643 4.350 0.471 0.000 0.159 2 E C -1.154 175.442 176.600 -0.006 0.000 0.884 2 E CA -0.276 56.219 56.400 0.157 0.000 1.351 2 E CB 1.082 30.849 29.700 0.112 0.000 1.203 2 E HN -0.048 8.256 8.360 -0.095 0.000 0.584 3 D N 1.891 122.136 120.400 -0.257 0.000 2.182 3 D HA 0.044 4.614 4.640 -0.115 0.000 0.284 3 D C -0.092 175.974 176.300 -0.390 0.000 1.152 3 D CA 0.100 53.950 54.000 -0.249 0.000 1.032 3 D CB 0.550 41.217 40.800 -0.222 0.000 1.140 3 D HN 0.108 8.292 8.370 -0.309 0.000 0.505 4 T N -0.326 114.043 114.554 -0.308 0.000 2.919 4 T HA -0.070 4.234 4.350 -0.077 0.000 0.302 4 T C -1.287 173.115 174.700 -0.497 0.000 1.031 4 T CA 1.309 63.277 62.100 -0.219 0.000 1.127 4 T CB 0.246 69.088 68.868 -0.042 0.000 0.952 4 T HN -0.072 8.029 8.240 -0.231 0.000 0.540 5 Y N 3.476 123.708 120.300 -0.113 0.000 2.633 5 Y HA 0.177 4.447 4.550 -0.467 0.000 0.339 5 Y C -0.179 175.676 175.900 -0.075 0.000 1.045 5 Y CA -1.056 56.898 58.100 -0.243 0.000 1.098 5 Y CB 2.822 41.217 38.460 -0.108 0.000 1.296 5 Y HN 0.096 8.446 8.280 0.117 0.000 0.494 6 Y N 0.641 121.068 120.300 0.212 0.000 2.335 6 Y HA 0.260 4.882 4.550 0.120 0.000 0.338 6 Y C -0.783 175.182 175.900 0.109 0.000 0.977 6 Y CA -1.081 57.095 58.100 0.126 0.000 1.114 6 Y CB 0.636 39.145 38.460 0.081 0.000 1.182 6 Y HN 0.074 8.298 8.280 -0.093 0.000 0.463 7 L N 5.587 126.964 121.223 0.256 0.000 2.295 7 L HA 0.227 4.643 4.340 0.127 0.000 0.281 7 L C -0.730 176.218 176.870 0.130 0.000 1.018 7 L CA -1.069 53.868 54.840 0.161 0.000 0.841 7 L CB 1.034 43.183 42.059 0.150 0.000 1.218 7 L HN 0.262 8.662 8.230 0.282 0.000 0.424 8 Q N 4.486 124.337 119.800 0.085 0.000 2.323 8 Q HA 0.147 4.489 4.340 0.004 0.000 0.257 8 Q C -0.845 175.171 176.000 0.026 0.000 1.022 8 Q CA -0.089 55.733 55.803 0.031 0.000 0.919 8 Q CB 0.415 29.163 28.738 0.018 0.000 1.220 8 Q HN 0.248 8.570 8.270 0.087 0.000 0.427 9 V N 4.130 124.046 119.914 0.004 0.000 2.487 9 V HA 0.103 4.250 4.120 0.045 0.000 0.298 9 V C -1.077 175.001 176.094 -0.026 0.000 1.028 9 V CA -1.118 61.206 62.300 0.040 0.000 0.860 9 V CB 1.107 33.038 31.823 0.180 0.000 0.991 9 V HN 0.215 8.370 8.190 -0.059 0.000 0.427 10 R N 6.949 127.448 120.500 -0.002 0.000 2.368 10 R HA 0.159 4.465 4.340 -0.057 0.000 0.302 10 R C -0.290 176.019 176.300 0.014 0.000 1.002 10 R CA -0.558 55.531 56.100 -0.018 0.000 0.929 10 R CB 1.017 31.309 30.300 -0.013 0.000 1.073 10 R HN 0.345 8.626 8.270 0.019 0.000 0.464 11 G N 5.313 114.118 108.800 0.007 0.000 3.322 11 G HA2 -0.203 3.771 3.960 0.023 0.000 0.686 11 G HA3 -0.203 3.781 3.960 0.039 0.000 0.686 11 G C -0.141 174.810 174.900 0.086 0.000 1.015 11 G CA -0.667 44.455 45.100 0.036 0.000 0.826 11 G HN 0.056 8.332 8.290 -0.023 0.000 0.538 12 R N 3.266 123.818 120.500 0.087 0.000 2.094 12 R HA -0.386 4.091 4.340 0.229 0.000 0.239 12 R C 1.371 177.753 176.300 0.136 0.000 1.137 12 R CA 3.192 59.378 56.100 0.143 0.000 0.943 12 R CB -0.282 30.076 30.300 0.097 0.000 0.850 12 R HN 0.484 8.787 8.270 0.055 0.000 0.433 13 E N -1.822 118.427 120.200 0.081 0.000 2.097 13 E HA -0.399 3.978 4.350 0.046 0.000 0.196 13 E C 2.024 178.664 176.600 0.066 0.000 1.000 13 E CA 3.855 60.289 56.400 0.057 0.000 0.804 13 E CB -0.865 28.858 29.700 0.038 0.000 0.740 13 E HN 0.434 8.833 8.360 0.066 0.000 0.454 14 N N -0.326 118.426 118.700 0.087 0.000 2.084 14 N HA -0.289 4.489 4.740 0.064 0.000 0.190 14 N C 1.963 177.562 175.510 0.148 0.000 1.030 14 N CA 2.491 55.598 53.050 0.094 0.000 0.849 14 N CB -0.614 37.925 38.487 0.088 0.000 1.012 14 N HN -0.367 8.056 8.380 0.086 0.009 0.423 15 F N 2.049 122.004 119.950 0.007 0.000 2.095 15 F HA -0.394 4.140 4.527 0.012 0.000 0.298 15 F C 1.653 177.458 175.800 0.009 0.000 1.104 15 F CA 2.461 60.466 58.000 0.009 0.000 1.232 15 F CB -0.048 38.956 39.000 0.007 0.000 0.987 15 F HN 0.408 8.882 8.300 0.290 0.000 0.475 16 E N -0.981 119.174 120.200 -0.075 0.000 2.077 16 E HA -0.394 3.751 4.350 -0.342 0.000 0.193 16 E C 2.846 179.368 176.600 -0.132 0.000 0.989 16 E CA 3.088 59.381 56.400 -0.178 0.000 0.800 16 E CB -0.575 29.086 29.700 -0.064 0.000 0.746 16 E HN 0.184 8.598 8.360 0.089 0.000 0.452 17 I N -0.069 120.469 120.570 -0.053 0.000 2.179 17 I HA -0.446 3.699 4.170 -0.042 0.000 0.242 17 I C 2.274 178.363 176.117 -0.047 0.000 1.088 17 I CA 3.939 65.217 61.300 -0.037 0.000 1.357 17 I CB 0.134 38.131 38.000 -0.005 0.000 1.051 17 I HN -0.480 7.721 8.210 -0.015 0.000 0.409 18 L N -1.746 119.455 121.223 -0.037 0.000 2.109 18 L HA -0.486 3.848 4.340 -0.011 0.000 0.207 18 L C 1.996 178.817 176.870 -0.081 0.000 1.086 18 L CA 3.300 58.126 54.840 -0.024 0.000 0.760 18 L CB -0.256 41.828 42.059 0.041 0.000 0.910 18 L HN -0.414 7.805 8.230 -0.019 0.000 0.437 19 M N -0.066 119.406 119.600 -0.214 0.000 2.086 19 M HA -0.399 3.955 4.480 -0.211 0.000 0.261 19 M C 2.052 178.251 176.300 -0.168 0.000 1.067 19 M CA 2.392 57.516 55.300 -0.292 0.000 1.116 19 M CB -1.039 31.180 32.600 -0.635 0.000 1.348 19 M HN 0.496 8.514 8.290 -0.267 0.111 0.407 20 K N -0.680 119.632 120.400 -0.146 0.000 2.152 20 K HA -0.249 4.017 4.320 -0.090 0.000 0.206 20 K C 2.334 178.897 176.600 -0.063 0.000 1.048 20 K CA 2.502 58.733 56.287 -0.093 0.000 0.933 20 K CB -0.721 31.732 32.500 -0.077 0.000 0.721 20 K HN -0.241 7.906 8.250 -0.171 0.000 0.447 21 L N 0.046 121.236 121.223 -0.055 0.000 2.109 21 L HA -0.020 4.302 4.340 -0.029 0.000 0.207 21 L C 1.551 178.408 176.870 -0.022 0.000 1.086 21 L CA 2.488 57.309 54.840 -0.031 0.000 0.760 21 L CB -0.581 41.466 42.059 -0.019 0.000 0.910 21 L HN -0.517 7.572 8.230 -0.066 0.101 0.437 22 K N -0.412 119.973 120.400 -0.023 0.000 2.103 22 K HA -0.437 3.891 4.320 0.013 0.000 0.207 22 K C 1.964 178.560 176.600 -0.007 0.000 1.048 22 K CA 3.639 59.925 56.287 -0.002 0.000 0.930 22 K CB -0.560 31.945 32.500 0.008 0.000 0.716 22 K HN 0.480 8.510 8.250 -0.040 0.196 0.444 23 E N -0.785 119.399 120.200 -0.026 0.000 2.072 23 E HA -0.301 4.039 4.350 -0.016 0.000 0.191 23 E C 2.208 178.793 176.600 -0.025 0.000 0.985 23 E CA 3.263 59.647 56.400 -0.026 0.000 0.801 23 E CB -0.206 29.470 29.700 -0.040 0.000 0.750 23 E HN -0.293 8.033 8.360 -0.042 0.008 0.452 24 S N 0.573 116.255 115.700 -0.030 0.000 2.356 24 S HA -0.312 4.134 4.470 -0.041 0.000 0.223 24 S C 2.478 177.062 174.600 -0.026 0.000 1.032 24 S CA 3.332 61.511 58.200 -0.034 0.000 1.005 24 S CB -0.018 63.160 63.200 -0.037 0.000 0.867 24 S HN -0.236 7.988 8.310 -0.034 0.066 0.449 25 L N 0.893 122.108 121.223 -0.014 0.000 2.017 25 L HA -0.333 4.004 4.340 -0.005 0.000 0.208 25 L C 1.682 178.553 176.870 0.002 0.000 1.073 25 L CA 3.173 58.011 54.840 -0.003 0.000 0.745 25 L CB -0.091 41.972 42.059 0.008 0.000 0.894 25 L HN 0.337 8.452 8.230 -0.012 0.108 0.432 26 E N -2.187 118.016 120.200 0.006 0.000 2.047 26 E HA -0.294 4.067 4.350 0.018 0.000 0.191 26 E C 2.935 179.535 176.600 -0.000 0.000 0.987 26 E CA 2.597 59.003 56.400 0.010 0.000 0.799 26 E CB 0.352 30.061 29.700 0.016 0.000 0.752 26 E HN -0.432 7.930 8.360 0.004 0.000 0.449 27 L N -0.580 120.637 121.223 -0.010 0.000 2.191 27 L HA -0.279 4.053 4.340 -0.013 0.000 0.212 27 L C 2.335 179.192 176.870 -0.022 0.000 1.103 27 L CA 2.451 57.281 54.840 -0.017 0.000 0.769 27 L CB -0.081 41.962 42.059 -0.027 0.000 0.908 27 L HN 0.244 8.361 8.230 -0.012 0.106 0.438 28 M N -1.631 117.956 119.600 -0.022 0.000 2.530 28 M HA -0.370 4.086 4.480 -0.039 0.000 0.261 28 M C 0.463 176.756 176.300 -0.012 0.000 1.067 28 M CA 1.117 56.402 55.300 -0.025 0.000 1.071 28 M CB -1.009 31.578 32.600 -0.021 0.000 1.405 28 M HN -0.429 7.730 8.290 -0.020 0.119 0.478 29 E N -4.992 115.205 120.200 -0.005 0.000 2.385 29 E HA -0.106 4.246 4.350 0.003 0.000 0.194 29 E C 1.122 177.721 176.600 -0.003 0.000 1.013 29 E CA 0.860 57.260 56.400 0.000 0.000 0.866 29 E CB 0.439 30.142 29.700 0.005 0.000 0.832 29 E HN -0.482 7.809 8.360 -0.005 0.067 0.500 30 L N -3.738 117.481 121.223 -0.008 0.000 2.607 30 L HA 0.239 4.576 4.340 -0.005 0.000 0.228 30 L C -0.486 176.377 176.870 -0.011 0.000 1.123 30 L CA 0.656 55.491 54.840 -0.008 0.000 0.890 30 L CB 1.157 43.210 42.059 -0.009 0.000 1.103 30 L HN -0.250 7.782 8.230 -0.011 0.192 0.468 31 V N 0.674 120.579 119.914 -0.015 0.000 2.383 31 V HA 0.290 4.399 4.120 -0.018 0.000 0.275 31 V C -1.905 174.184 176.094 -0.008 0.000 1.036 31 V CA -2.926 59.364 62.300 -0.018 0.000 0.889 31 V CB -0.402 31.401 31.823 -0.034 0.000 0.985 31 V HN -0.724 7.401 8.190 -0.016 0.056 0.459 32 P HA -0.105 4.317 4.420 0.003 0.000 0.259 32 P C 0.543 177.849 177.300 0.009 0.000 1.163 32 P CA 0.513 63.615 63.100 0.003 0.000 0.760 32 P CB 0.701 32.403 31.700 0.004 0.000 0.762 33 Q N 6.530 126.337 119.800 0.012 0.000 2.077 33 Q HA -0.430 3.922 4.340 0.020 0.000 0.206 33 Q C -0.220 175.795 176.000 0.024 0.000 0.989 33 Q CA 5.393 61.206 55.803 0.018 0.000 0.853 33 Q CB -1.101 27.646 28.738 0.015 0.000 0.907 33 Q HN 0.560 8.835 8.270 0.009 0.000 0.418 34 P HA -0.173 4.260 4.420 0.023 0.000 0.218 34 P C 1.267 178.585 177.300 0.031 0.000 1.148 34 P CA 2.406 65.520 63.100 0.023 0.000 0.822 34 P CB -0.615 31.095 31.700 0.016 0.000 0.784 35 L N -1.988 119.253 121.223 0.030 0.000 2.179 35 L HA -0.133 4.231 4.340 0.040 0.000 0.208 35 L C 1.503 178.412 176.870 0.066 0.000 1.096 35 L CA 2.365 57.227 54.840 0.038 0.000 0.779 35 L CB -0.249 41.822 42.059 0.021 0.000 0.922 35 L HN -0.722 7.388 8.230 0.023 0.133 0.443 36 V N 0.227 120.178 119.914 0.062 0.000 2.453 36 V HA -0.545 3.649 4.120 0.123 0.000 0.247 36 V C 1.424 177.607 176.094 0.148 0.000 1.048 36 V CA 5.122 67.485 62.300 0.104 0.000 1.049 36 V CB -0.476 31.386 31.823 0.065 0.000 0.672 36 V HN -0.368 7.748 8.190 0.042 0.100 0.457 37 D N -0.711 119.741 120.400 0.085 0.000 2.123 37 D HA -0.386 4.291 4.640 0.061 0.000 0.196 37 D C 2.200 178.534 176.300 0.056 0.000 0.992 37 D CA 3.949 57.986 54.000 0.061 0.000 0.833 37 D CB -0.075 40.746 40.800 0.036 0.000 0.954 37 D HN -0.111 8.297 8.370 0.063 0.000 0.455 38 S N -0.111 115.628 115.700 0.065 0.000 2.370 38 S HA -0.334 4.152 4.470 0.026 0.000 0.226 38 S C 1.884 176.524 174.600 0.066 0.000 1.033 38 S CA 3.345 61.577 58.200 0.053 0.000 1.011 38 S CB 0.024 63.257 63.200 0.055 0.000 0.852 38 S HN -0.678 7.671 8.310 0.065 0.000 0.457 39 Y N 2.518 122.818 120.300 -0.000 0.000 2.145 39 Y HA -0.392 4.158 4.550 -0.001 0.000 0.286 39 Y C 1.593 177.492 175.900 -0.000 0.000 1.145 39 Y CA 3.344 61.444 58.100 -0.000 0.000 1.148 39 Y CB -0.129 38.331 38.460 -0.000 0.000 0.981 39 Y HN -0.612 7.734 8.280 0.231 0.073 0.507 40 R N -1.965 118.449 120.500 -0.143 0.000 2.127 40 R HA -0.520 3.556 4.340 -0.441 0.000 0.238 40 R C 2.316 178.488 176.300 -0.213 0.000 1.134 40 R CA 3.556 59.518 56.100 -0.229 0.000 0.975 40 R CB -0.495 29.794 30.300 -0.018 0.000 0.865 40 R HN 0.269 8.620 8.270 0.135 0.000 0.447 41 Q N -0.149 119.573 119.800 -0.130 0.000 2.046 41 Q HA -0.325 3.966 4.340 -0.082 0.000 0.200 41 Q C 1.943 177.866 176.000 -0.127 0.000 0.975 41 Q CA 3.139 58.885 55.803 -0.095 0.000 0.836 41 Q CB -0.311 28.398 28.738 -0.047 0.000 0.896 41 Q HN -0.245 7.856 8.270 -0.081 0.120 0.428 42 Q N -1.126 118.582 119.800 -0.152 0.000 2.181 42 Q HA -0.349 3.939 4.340 -0.087 0.000 0.205 42 Q C 2.330 178.211 176.000 -0.200 0.000 0.980 42 Q CA 2.776 58.495 55.803 -0.141 0.000 0.862 42 Q CB -0.152 28.527 28.738 -0.099 0.000 0.905 42 Q HN -0.553 7.563 8.270 -0.142 0.069 0.429 43 Q N -2.181 117.409 119.800 -0.350 0.000 2.269 43 Q HA -0.169 4.024 4.340 -0.244 0.000 0.201 43 Q C 2.291 178.181 176.000 -0.183 0.000 0.946 43 Q CA 2.242 57.850 55.803 -0.326 0.000 0.877 43 Q CB 0.045 28.444 28.738 -0.565 0.000 0.963 43 Q HN -0.135 7.740 8.270 -0.454 0.122 0.472 44 Q N 0.040 119.744 119.800 -0.160 0.000 2.291 44 Q HA -0.265 4.024 4.340 -0.085 0.000 0.205 44 Q C 2.392 178.350 176.000 -0.070 0.000 0.970 44 Q CA 1.926 57.672 55.803 -0.096 0.000 0.876 44 Q CB -0.624 28.067 28.738 -0.078 0.000 0.935 44 Q HN -0.076 7.863 8.270 -0.192 0.216 0.455 45 L N -0.861 120.317 121.223 -0.075 0.000 2.013 45 L HA -0.213 4.101 4.340 -0.043 0.000 0.212 45 L C -0.408 176.437 176.870 -0.042 0.000 1.073 45 L CA 2.370 57.179 54.840 -0.052 0.000 0.753 45 L CB 0.758 42.787 42.059 -0.050 0.000 0.890 45 L HN -0.622 7.509 8.230 -0.097 0.041 0.432 46 L N -9.198 111.997 121.223 -0.047 0.000 2.611 46 L HA 0.284 4.606 4.340 -0.030 0.000 0.260 46 L C -0.572 176.277 176.870 -0.035 0.000 0.924 46 L CA -0.023 54.796 54.840 -0.034 0.000 0.901 46 L CB 1.594 43.638 42.059 -0.025 0.000 1.369 46 L HN -0.978 7.216 8.230 -0.061 0.000 0.415 47 Q N 0.623 120.407 119.800 -0.027 0.000 2.403 47 Q HA 0.027 4.351 4.340 -0.027 0.000 0.203 47 Q C 0.489 176.481 176.000 -0.013 0.000 0.932 47 Q CA 0.533 56.323 55.803 -0.022 0.000 0.945 47 Q CB 0.242 28.970 28.738 -0.018 0.000 1.045 47 Q HN 0.311 8.567 8.270 -0.024 0.000 0.511 48 R N 0.000 120.493 120.500 -0.012 0.000 2.786 48 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 48 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 48 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 48 R HN 0.000 8.188 8.270 -0.015 0.073 0.535